METLIN Mass Spectral Database (bundled with NIST MS/MS)

METLIN Mass Spectral Database (bundled with NIST MS/MS)
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(July 2017)

by Scripps Center for Metabolomics

METLIN is a feature-rich, comprehensive metabolite and tandem mass spectrometry database designed for untargeted metabolomic analysis. Untargeted analysis can lead to the discovery of unexpected pathways found in a unique phenotype or disease process. Metabolomics provides a functional signature of phenotype, and has led to insights into biomarkers, cellular biochemistry, and disease pathogenesis.

Developed by the Scripps Center for Metabolomics, METLIN features more than 958,000 molecules, covering lipids, steroids, plant & bacteria metabolites, small peptides, carbohydrates, exogenous drugs/metabolites, central carbon metabolites and toxicants. METLIN contains over 72,000 experimental spectra for over 14,000 chemical structures as well as over 699,500 in silico records for over 233,000 chemical structures. Each of these unique chemical structures features an in-silico spectrum at collision energies of 10, 20, and 40 eV.

METLIN is an essential resource in pharmaceutical, preventive healthcare, and agricultural research, providing compound information for most of the 958,000 chemical structures. Data fields include name, structure, elemental formula, mass, CAS number, systematic name, KEGG ID, HMDB ID, PubChem ID, and commercial availability. Data were generated using multiple instruments, including Agilent, Bruker and Waters QTOF mass spectrometers. Wiley’s version of METLIN Mass Spectral Database comes bundled with the 2017 edition of the NIST MS/MS library featuring 652,475 spectra for 15,243 compounds and 123,881 ions.

About the authors

The Center for Metabolomics and Mass Spectrometry provides routine analyses as well as specialty applications for Scripps Research and outside biotechnology communities with a wide variety of ESI and MALDI approaches as well as GC/MS. The Center has several instruments available, including MALDI TOF, ESI quads, ESI TOF, ESI QTOF and ESI ion traps. They analyze a wide variety of compounds including small molecules, peptides, proteins and oligonucleotides. We also have a unique online sample submission that streamlines the process.

Part No. Description License Price
9781119377054 METLIN Mass Spectral Database (bundled with NIST MS/MS) New $11300.00
9781119377061 METLIN Mass Spectral Database +XCMS Plus (bundled with NIST MS/MS) +XCMS Plus $16000.00